Matter Modeling

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Share a link to a post later visited by 25 unique IP addresses. This badge can be awarded multiple times.
Awarded 39 times.
How to make the input generator plugin work in Avogadro 2 on GNU/Linux?
Awarded Aug 29 at 4:02
Calculating Reorganisation energy using ORCA
Awarded Aug 28 at 12:57
Back-mapping Martini 3 coarse-grain to all-atom representations [closed]
Awarded Apr 7 at 0:07
Plotting of natural bond orbitals (NBOs)
Awarded Mar 12 at 15:41
How to use libint with Python
Awarded Feb 15 at 8:41
Recommended software to open NetCDF files?
Awarded Nov 23, 2022 at 15:12
Why do we have so many DFT codes (softwares)? Are they redundant?
Awarded Jun 26, 2022 at 19:15
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
Awarded Mar 8, 2022 at 23:20
Calculating band structure with HSE using Open_grid (Quantum ESPRESSO) [closed]
Awarded Aug 5, 2021 at 9:43
How is group theory used to deduce which of these integrals are equal to 0?
Awarded Aug 3, 2021 at 17:20
Has there been any research on the stability of buckminsterfullerene?
Awarded Jun 15, 2021 at 16:26
Are there any online course/video lectures available on Density functional theory?
Awarded May 5, 2021 at 21:05
Excited state normal mode frequency doesn't match for NH3
Awarded Mar 26, 2021 at 14:52
What software will allow me to combine two images?
Awarded Mar 17, 2021 at 1:49
What software will allow me to combine two images?
Awarded Mar 16, 2021 at 21:11
Great computer graphics for matter modelling
Awarded Mar 7, 2021 at 19:11
What novel drugs are developed via CADD?
Awarded Mar 5, 2021 at 5:26
Software recommendations for passivating structures
Awarded Feb 1, 2021 at 12:19
What are the types of charge analysis?
Awarded Jan 15, 2021 at 19:43
Compute RDF between COMs of two selections (or groups) using GROMACS
Awarded Dec 28, 2020 at 9:51
Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT? [closed]
Awarded Dec 15, 2020 at 19:52
How to apply solvent model in Quantum ESPRESSO?
Awarded Nov 27, 2020 at 12:27
"The executable package.exe aborted with system error code 1073740940" in ABAQUS with the following VUMAT for crystal plasticity [closed]
Awarded Nov 14, 2020 at 22:01
Problem related to the calculation of elastic constant with VASP5.4.4
Awarded Nov 8, 2020 at 7:12
What are the types of DFT?
Awarded Oct 23, 2020 at 9:26
What are some methods for modeling bulk phase infrared spectra?
Awarded Aug 4, 2020 at 19:20
What is a good programming language for matter modeling?
Awarded Aug 4, 2020 at 18:27
What are the types of bond orders?
Awarded Aug 3, 2020 at 4:07
Was Walter Kohn wrong about this?
Awarded Jul 26, 2020 at 0:27
What significant matter modelling methods are implemented in commercial software, for which there is no freeware alternative?
Awarded Jul 26, 2020 at 0:27
How well can we model chemical synthesis?
Awarded Jul 25, 2020 at 12:36
Tools for high-throughput DFT studies?
Awarded Jul 24, 2020 at 0:21
What are the types of charge analysis?
Awarded Jul 20, 2020 at 21:57
What are the types of charge analysis?
Awarded Jul 1, 2020 at 22:56
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
Awarded Jun 24, 2020 at 0:27
Hexagonal lattice volume EOS fit
Awarded Jun 13, 2020 at 11:40
Is there a free package with robust CASSCF functionality?
Awarded Jun 12, 2020 at 12:48
What are some recent developments in density functional theory?
Awarded Jun 3, 2020 at 15:05
Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?
Awarded May 6, 2020 at 16:12

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